Optimize classical force field parameters against reference data
☆11Apr 12, 2026Updated 2 weeks ago
Alternatives and similar repositories for descent
Users that are interested in descent are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Differentiably evaluate energies using SMIRNOFF force fields☆20Mar 13, 2026Updated last month
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆25Feb 4, 2026Updated 2 months ago
- Plugins to enable using custom functional forms in SMIRNOFF based force fields☆11Apr 6, 2026Updated 3 weeks ago
- Automated tools for submitting molecules to QCFractal☆27Updated this week
- OpenFF NAGL☆20Updated this week
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆35Apr 9, 2026Updated 2 weeks ago
- Endstate corrections from MM to QML potential☆14Feb 28, 2024Updated 2 years ago
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated 2 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆59Apr 23, 2026Updated last week
- An automated framework for generating optimized partial charges for molecules☆40Apr 6, 2026Updated 3 weeks ago
- Data generation and submission scripts for the QCArchive ecosystem.☆36Apr 21, 2026Updated last week
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆92Updated this week
- Package for consistent reporting of relative free energy results☆42Apr 20, 2026Updated last week
- core data models of the Open Free Energy ecosystem☆40Updated this week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Fragment molecules for quantum mechanics torsion scans☆48Updated this week
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆17Apr 10, 2026Updated 2 weeks ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆76Apr 6, 2026Updated 3 weeks ago
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆22Apr 17, 2026Updated last week
- Interactive plotting of data annotated with molecule structures.☆12Nov 30, 2023Updated 2 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆30Dec 1, 2024Updated last year
- MACE-OFF23 models☆65Jan 29, 2025Updated last year
- Models trained on the SPICE dataset☆10Sep 23, 2022Updated 3 years ago
- Force fields produced by the Open Force Field Initiative☆184Apr 6, 2026Updated 3 weeks ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- ☆38Jun 4, 2024Updated last year
- Bayesian Multistate Bennett Acceptance Ratio Method☆16Mar 17, 2026Updated last month
- Fast continuum solvation based on domain decomposition☆28Apr 10, 2026Updated 2 weeks ago
- A comprehensive toolkit for predicting free energies☆59Jan 10, 2025Updated last year
- Systematic force field optimization.☆161Apr 22, 2026Updated last week
- automate the setup of atomistic clay models for classical molecular dynamics simulations with GROMACS☆18Oct 14, 2025Updated 6 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆107Jul 5, 2024Updated last year
- Schrödinger 2D Sketcher☆29Updated this week
- ☆49Sep 5, 2024Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Extended conductor-like polarizable continuum solvation model☆24Mar 13, 2025Updated last year
- ML-based molecular representation models using PyTorch☆16Feb 25, 2026Updated 2 months ago
- NumPy-based constrained Dynamic Time Warping (cDTW) module☆12Nov 25, 2014Updated 11 years ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆47Updated this week
- Quantum chemistry program executor and IO standardizer (QCSchema).☆203Apr 17, 2026Updated last week
- STORMM: Structure and TOpology Replica Molecular Mechanics☆83Sep 11, 2025Updated 7 months ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30May 12, 2022Updated 3 years ago